2-[2-(2-chlorophenyl)-3-[4-(2,6-difluoro-4-methylsulfonylphenyl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C25H17ClF8N2O3S — CID 118431661

IUPAC2-[2-(2-chlorophenyl)-3-[4-(2,6-difluoro-4-methylsulfonylphenyl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCS(=O)(=O)c1cc(F)c(-c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccccc3Cl)cc2)c(F)c1
InChIInChI=1S/C25H17ClF8N2O3S/c1-40(38,39)15-10-17(27)22(18(28)11-15)14-8-6-13(7-9-14)20-12-21(23(37,24(29,30)31)25(32,33)34)35-36(20)19-5-3-2-4-16(19)26/h2-11,20,37H,12H2,1H3
InChIKeyNQZQUGIMLXNZAW-UHFFFAOYSA-N
MW612.93 g/mol
LogP6.85
Rot. Bonds5

About 2-[2-(2-chlorophenyl)-3-[4-(2,6-difluoro-4-methylsulfonylphenyl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[2-(2-chlorophenyl)-3-[4-(2,6-difluoro-4-methylsulfonylphenyl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 118431661) has the molecular formula C25H17ClF8N2O3S and a molecular weight of 612.93 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)-3-[4-(2,6-difluoro-4-methylsulfonylphenyl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[2-(2-chlorophenyl)-3-[4-(2,6-difluoro-4-methylsulfonylphenyl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID118431661
Molecular FormulaC25H17ClF8N2O3S
Molecular Weight612.93 g/mol
Exact Mass612.05
IUPAC Name2-[2-(2-chlorophenyl)-3-[4-(2,6-difluoro-4-methylsulfonylphenyl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCS(=O)(=O)c1cc(F)c(-c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccccc3Cl)cc2)c(F)c1
InChIInChI=1S/C25H17ClF8N2O3S/c1-40(38,39)15-10-17(27)22(18(28)11-15)14-8-6-13(7-9-14)20-12-21(23(37,24(29,30)31)25(32,33)34)35-36(20)19-5-3-2-4-16(19)26/h2-11,20,37H,12H2,1H3
InChIKeyNQZQUGIMLXNZAW-UHFFFAOYSA-N
XLogP6.85
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.93
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)-3-[4-(2,6-difluoro-4-methylsulfonylphenyl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[2-(2-chlorophenyl)-3-[4-(2,6-difluoro-4-methylsulfonylphenyl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 118431661) is 2-[2-(2-chlorophenyl)-3-[4-(2,6-difluoro-4-methylsulfonylphenyl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[2-(2-chlorophenyl)-3-[4-(2,6-difluoro-4-methylsulfonylphenyl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[2-(2-chlorophenyl)-3-[4-(2,6-difluoro-4-methylsulfonylphenyl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CS(=O)(=O)c1cc(F)c(-c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccccc3Cl)cc2)c(F)c1.
What is the InChIKey of 2-[2-(2-chlorophenyl)-3-[4-(2,6-difluoro-4-methylsulfonylphenyl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is NQZQUGIMLXNZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF8N2O3S/c1-40(38,39)15-10-17(27)22(18(28)11-15)14-8-6-13(7-9-14)20-12-21(23(37,24(29,30)31)25(32,33)34)35-36(20)19-5-3-2-4-16(19)26/h2-11,20,37H,12H2,1H3.
What are the key properties of 2-[2-(2-chlorophenyl)-3-[4-(2,6-difluoro-4-methylsulfonylphenyl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[2-(2-chlorophenyl)-3-[4-(2,6-difluoro-4-methylsulfonylphenyl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 612.93 g/mol, XLogP of 6.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenyl)-3-[4-(2,6-difluoro-4-methylsulfonylphenyl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 118431661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).